N-[2-(4-fluorophenyl)ethyl]-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C23H23FN4O2S — CID 55843282

About N-[2-(4-fluorophenyl)ethyl]-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

N-[2-(4-fluorophenyl)ethyl]-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 55843282) has the molecular formula C23H23FN4O2S and a molecular weight of 438.53 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)ethyl]-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4-fluorophenyl)ethyl]-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 55843282
• Molecular Formula: C23H23FN4O2S
• Molecular Weight: 438.53 g/mol
• Exact Mass: 438.15
• IUPAC Name: N-[2-(4-fluorophenyl)ethyl]-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: O=C(CN1Cc2ccccc2CC1C(=O)NCCc1ccc(F)cc1)Nc1nccs1
• InChI: InChI=1S/C23H23FN4O2S/c24-19-7-5-16(6-8-19)9-10-25-22(30)20-13-17-3-1-2-4-18(17)14-28(20)15-21(29)27-23-26-11-12-31-23/h1-8,11-12,20H,9-10,13-15H2,(H,25,30)(H,26,27,29)
• InChIKey: PJZKNBRKERVWGD-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.53
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)ethyl]-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of N-[2-(4-fluorophenyl)ethyl]-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 55843282) is N-[2-(4-fluorophenyl)ethyl]-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for N-[2-(4-fluorophenyl)ethyl]-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for N-[2-(4-fluorophenyl)ethyl]-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is O=C(CN1Cc2ccccc2CC1C(=O)NCCc1ccc(F)cc1)Nc1nccs1.

What is the InChIKey of N-[2-(4-fluorophenyl)ethyl]-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is PJZKNBRKERVWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O2S/c24-19-7-5-16(6-8-19)9-10-25-22(30)20-13-17-3-1-2-4-18(17)14-28(20)15-21(29)27-23-26-11-12-31-23/h1-8,11-12,20H,9-10,13-15H2,(H,25,30)(H,26,27,29).

What are the key properties of N-[2-(4-fluorophenyl)ethyl]-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

N-[2-(4-fluorophenyl)ethyl]-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 438.53 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-fluorophenyl)ethyl]-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 55843282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).